N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide

C38H42N4O10 — CID 46211305

IUPACN-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIInChI=1S/C38H42N4O10/c43-31-15-7-13-27(33(31)45)35(47)41-29(23-25-9-3-1-4-10-25)37(49)39-17-19-51-21-22-52-20-18-40-38(50)30(24-26-11-5-2-6-12-26)42-36(48)28-14-8-16-32(44)34(28)46/h1-16,29-30,43-46H,17-24H2,(H,39,49)(H,40,50)(H,41,47)(H,42,48)/t29-,30-/m1/s1
InChIKeyWUFUAAICIFCDPI-LOYHVIPDSA-N
MW714.77 g/mol
LogP2.16
Rot. Bonds19

About N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide

N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide (PubChem CID 46211305) has the molecular formula C38H42N4O10 and a molecular weight of 714.77 g/mol. Its IUPAC name is N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
PubChem CID46211305
Molecular FormulaC38H42N4O10
Molecular Weight714.77 g/mol
Exact Mass714.29
IUPAC NameN-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIInChI=1S/C38H42N4O10/c43-31-15-7-13-27(33(31)45)35(47)41-29(23-25-9-3-1-4-10-25)37(49)39-17-19-51-21-22-52-20-18-40-38(50)30(24-26-11-5-2-6-12-26)42-36(48)28-14-8-16-32(44)34(28)46/h1-16,29-30,43-46H,17-24H2,(H,39,49)(H,40,50)(H,41,47)(H,42,48)/t29-,30-/m1/s1
InChIKeyWUFUAAICIFCDPI-LOYHVIPDSA-N
XLogP2.16
TPSA215.78 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 52.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[2-[2-[2-[[(2R)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-bis(phenylmethoxy)benzamide
CID 46211303
N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
CID 11600105
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
2,3-dihydroxy-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 114344735
3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 142830946
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187
N-[2-(2-aminoethoxy)ethyl]-2,3-dihydroxybenzamide
CID 114345378
N-[(2S)-1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 32933462
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide (CID 46211305) is N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide is O=C(N[C@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O.
What is the InChIKey of N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide?
The InChIKey is WUFUAAICIFCDPI-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H42N4O10/c43-31-15-7-13-27(33(31)45)35(47)41-29(23-25-9-3-1-4-10-25)37(49)39-17-19-51-21-22-52-20-18-40-38(50)30(24-26-11-5-2-6-12-26)42-36(48)28-14-8-16-32(44)34(28)46/h1-16,29-30,43-46H,17-24H2,(H,39,49)(H,40,50)(H,41,47)(H,42,48)/t29-,30-/m1/s1.
What are the key properties of N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide?
N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide has a molecular weight of 714.77 g/mol, XLogP of 2.16, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-[2-[2-[[(2R)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 46211305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).